Crystallography Open Database

Information card for entry 1529399

Preview

Structure parameters

Formula	C55 H35 B F2 N2
Calculated formula	C55 H35 B F2 N2
SMILES	[B]1(F)(F)[n]2c3c(cc2=C(c2n1c1c(c2)c(c(c2ccccc12)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1c(c3c1ccccc1)c1ccccc1
Title of publication	Unusual Intramolecular Hydrogen Transfer in 3,5-Di(triphenylethylenyl) BODIPY Synthesis and 1,2-Migratory Shift in Subsequent Scholl Type Reaction.
Authors of publication	Chua, Ming Hui; Huang, Kuo-Wei; Xu, Jianwei; Wu, Jishan
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	17
Pages of publication	4168 - 4171
a	16.4511 ± 0.0005 Å
b	17.491 ± 0.0005 Å
c	13.5624 ± 0.0004 Å
α	90°
β	98.856 ± 0.0013°
γ	90°
Cell volume	3856 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0682
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1206
Weighted residual factors for all reflections included in the refinement	0.1292
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1529399.cif
154792	2015-09-06	cif/ Updating files of 1529399, 1529400, 1529401 Original log message: Adding full bibliography for 1529399--1529401.cif.	1529399.cif
153476	2015-08-18	cif/ Adding structures of 1529399 via cif-deposit CGI script.	1529399.cif